[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea

C14H17F3N4S — CID 148682305

IUPAC[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea
SMILESNC(=S)NC1C2CC[C@H]1CN(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C14H17F3N4S/c15-14(16,17)11-5-10(3-4-19-11)21-6-8-1-2-9(7-21)12(8)20-13(18)22/h3-5,8-9,12H,1-2,6-7H2,(H3,18,20,22)/t8-,9?,12?/m0/s1
InChIKeyNRVWSFRQGLPPNI-QTZUAFFRSA-N
MW330.38 g/mol
LogP2.15
Rot. Bonds2

About [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea

[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea (PubChem CID 148682305) has the molecular formula C14H17F3N4S and a molecular weight of 330.38 g/mol. Its IUPAC name is [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea.

Molecular Properties

Compound Name[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea
PubChem CID148682305
Molecular FormulaC14H17F3N4S
Molecular Weight330.38 g/mol
Exact Mass330.11
IUPAC Name[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea
SMILESNC(=S)NC1C2CC[C@H]1CN(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C14H17F3N4S/c15-14(16,17)11-5-10(3-4-19-11)21-6-8-1-2-9(7-21)12(8)20-13(18)22/h3-5,8-9,12H,1-2,6-7H2,(H3,18,20,22)/t8-,9?,12?/m0/s1
InChIKeyNRVWSFRQGLPPNI-QTZUAFFRSA-N
XLogP2.15
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129233094
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529
(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 162607914
(2S,6R)-2,6-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 155974206
[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamic acid
CID 67341843
N-chloro-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-amine
CID 118054993
3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine
CID 134515763
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
piperidin-1-yl-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-3-yl]methanone
CID 166602700
1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 175711179
1-phenyl-4-[2-(trifluoromethyl)-4-pyridinyl]piperazine
CID 175649905
8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216702

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea?
The IUPAC name of [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea (CID 148682305) is [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea.
What is the SMILES notation for [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea?
The canonical SMILES for [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea is NC(=S)NC1C2CC[C@H]1CN(c1ccnc(C(F)(F)F)c1)C2.
What is the InChIKey of [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea?
The InChIKey is NRVWSFRQGLPPNI-QTZUAFFRSA-N. The full InChI is InChI=1S/C14H17F3N4S/c15-14(16,17)11-5-10(3-4-19-11)21-6-8-1-2-9(7-21)12(8)20-13(18)22/h3-5,8-9,12H,1-2,6-7H2,(H3,18,20,22)/t8-,9?,12?/m0/s1.
What are the key properties of [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea?
[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea has a molecular weight of 330.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea is sourced from PubChem (CID 148682305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).